2,6-difluoro-N-[3-[5-[2-[3-fluoro-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzamide

C33H30F3N7O3S2 — CID 58236661

IUPAC2,6-difluoro-N-[3-[5-[2-[3-fluoro-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzamide
SMILESCS(=O)(=O)CCN1CCN(c2ccc(Nc3nccc(-c4scnc4-c4cccc(NC(=O)c5c(F)cccc5F)c4)n3)cc2F)CC1
InChIInChI=1S/C33H30F3N7O3S2/c1-48(45,46)17-16-42-12-14-43(15-13-42)28-9-8-23(19-26(28)36)40-33-37-11-10-27(41-33)31-30(38-20-47-31)21-4-2-5-22(18-21)39-32(44)29-24(34)6-3-7-25(29)35/h2-11,18-20H,12-17H2,1H3,(H,39,44)(H,37,40,41)
InChIKeyNLUQNSMNBNJORT-UHFFFAOYSA-N
MW693.78 g/mol
LogP5.85
Rot. Bonds10

About 2,6-difluoro-N-[3-[5-[2-[3-fluoro-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzamide

2,6-difluoro-N-[3-[5-[2-[3-fluoro-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzamide (PubChem CID 58236661) has the molecular formula C33H30F3N7O3S2 and a molecular weight of 693.78 g/mol. Its IUPAC name is 2,6-difluoro-N-[3-[5-[2-[3-fluoro-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzamide.

Molecular Properties

Compound Name2,6-difluoro-N-[3-[5-[2-[3-fluoro-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzamide
PubChem CID58236661
Molecular FormulaC33H30F3N7O3S2
Molecular Weight693.78 g/mol
Exact Mass693.18
IUPAC Name2,6-difluoro-N-[3-[5-[2-[3-fluoro-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzamide
SMILESCS(=O)(=O)CCN1CCN(c2ccc(Nc3nccc(-c4scnc4-c4cccc(NC(=O)c5c(F)cccc5F)c4)n3)cc2F)CC1
InChIInChI=1S/C33H30F3N7O3S2/c1-48(45,46)17-16-42-12-14-43(15-13-42)28-9-8-23(19-26(28)36)40-33-37-11-10-27(41-33)31-30(38-20-47-31)21-4-2-5-22(18-21)39-32(44)29-24(34)6-3-7-25(29)35/h2-11,18-20H,12-17H2,1H3,(H,39,44)(H,37,40,41)
InChIKeyNLUQNSMNBNJORT-UHFFFAOYSA-N
XLogP5.85
TPSA120.42 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.78
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-[3-[5-[2-[3-fluoro-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzamide?
The IUPAC name of 2,6-difluoro-N-[3-[5-[2-[3-fluoro-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzamide (CID 58236661) is 2,6-difluoro-N-[3-[5-[2-[3-fluoro-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzamide.
What is the SMILES notation for 2,6-difluoro-N-[3-[5-[2-[3-fluoro-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzamide?
The canonical SMILES for 2,6-difluoro-N-[3-[5-[2-[3-fluoro-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzamide is CS(=O)(=O)CCN1CCN(c2ccc(Nc3nccc(-c4scnc4-c4cccc(NC(=O)c5c(F)cccc5F)c4)n3)cc2F)CC1.
What is the InChIKey of 2,6-difluoro-N-[3-[5-[2-[3-fluoro-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzamide?
The InChIKey is NLUQNSMNBNJORT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30F3N7O3S2/c1-48(45,46)17-16-42-12-14-43(15-13-42)28-9-8-23(19-26(28)36)40-33-37-11-10-27(41-33)31-30(38-20-47-31)21-4-2-5-22(18-21)39-32(44)29-24(34)6-3-7-25(29)35/h2-11,18-20H,12-17H2,1H3,(H,39,44)(H,37,40,41).
What are the key properties of 2,6-difluoro-N-[3-[5-[2-[3-fluoro-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzamide?
2,6-difluoro-N-[3-[5-[2-[3-fluoro-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzamide has a molecular weight of 693.78 g/mol, XLogP of 5.85, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-N-[3-[5-[2-[3-fluoro-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzamide is sourced from PubChem (CID 58236661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).